Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Development of new accurate density functional theory (DFT) functionals from "ab initio" theory models.

2013/11/B/ST4/00771

Keywords:

quantum chemistry electron correlation density functional theory DFT coupled cluster methods exchange-correlation potentials exchange -correlation functionals many body perturbation theory

Descriptors:

  • ST4_15:

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Uniwersytet Mikołaja Kopernika w Toruniu, Wydział Fizyki, Astronomii i Informatyki Stosowanej

woj. kujawsko-pomorskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Ireneusz Krzysztof Grabowski 

Number of co-investigators in the project: 8

Call: OPUS 6 - announced on 2013-09-16

Amount awarded: 460 900 PLN

Project start date (Y-m-d): 2014-08-22

Project end date (Y-m-d): 2017-10-21

Project duration:: 38 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Serwer obliczeniowy min. 32 rdzeniowy z min. 256 GB RAM. (60 000 PLN)
  2. Laptop (2 szt.) (4 850 PLN)
  3. Klaster obliczeniowy składający się z 6 serwerów, koniecznego wyposażenia łączącego elementy klastra oraz terminala zarządzającego.
  4. Laptop (2 szt.) (11 367 PLN)

Information in the final report

  • Publication in academic press/journals (24)
  • Book publications / chapters in book publications (2)
  1. Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods
    Authors:
    S. Śmiga, F. Della Sala, A. Buksztel, I. Grabowski, E. Fabiano
    Academic press:
    J. Comput. Chem. (rok: 2016, tom: 37, strony: 2081-2090), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/jcc.24436 - link to the publication
  2. Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method.
    Authors:
    I. Grabowski, E. Fabiano, S. Śmiga, A. Buksztel, A. M. Teale, F. Della Sala,
    Academic press:
    J. Chem. Phys. (rok: 2014, tom: 141, strony: 024113-1 - 024113-12), Wydawca: AIP
    Status:
    Published
    DOI:
    10.1063/1.4887097 - link to the publication
  3. On the Multi-Reference Nature of Plutonium Oxides: PuO2 2+, PuO2, PuO3 and PuO2(OH)2
    Authors:
    K. Bogusławska, Florent Real, P. Tecmer, Corinne Duperrouzel, Andre Severo Pereira Gomes, Örs Legeza, Paul W. Ayers, Valerie Vallet,
    Academic press:
    Phys. Chem. Chem. Phys. (rok: 2017, tom: x, strony: 45670), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C6CP05429C - link to the publication
  4. Accurate non-covalent interaction energies via an efficient MP2 scaling procedure
    Authors:
    E. Fabiano, F. Della Sala, I. Grabowski,
    Academic press:
    Chem. Phys. Lett. (rok: 2015, tom: 635, strony: 262 - 267), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2015.06.082 - link to the publication
  5. A posteriori corrections to the configuration interaction method : a single-reference and multi-reference study
    Authors:
    Murat Erturk, L. Meissner
    Academic press:
    Mol. Phys (rok: 2015, tom: 113, strony: 3014-3022), Wydawca: Taylor Francis
    Status:
    Published
    DOI:
    10.1080/00268976.2015.1066040 - link to the publication
  6. Size-Extensivity Corrections in Single- and Multireference Configuration Interaction Calculations
    Authors:
    Murat Erturk, L. Meissner
    Academic press:
    Adv. Quantum Chem. (rok: 2016, tom: 73, strony: 145), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/bs.aiq.2015.07.001 - link to the publication
  7. On the Multi-Reference Nature of Plutonium Oxides: PuO2 2+, PuO2, PuO3 and PuO2(OH)2
    Authors:
    K. Bogusławska, Florent Real, P. Tecmer, Corinne Duperrouzel, Andre Severo Pereira Gomes, Örs Legeza, Paul W. Ayers, Valerie Vallet,
    Academic press:
    Phys. Chem. Chem. Phys. (rok: 2017, tom: x, strony: 45670), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C6CP05429C - link to the publication
  8. Dissecting the cation-cation interaction between two uranyl units
    Authors:
    P. Tecmer, Sung W. Hong, K. Bogusławska
    Academic press:
    Phys. Chem. Chem. Phys. (rok: 2016, tom: 18, strony: 18305 - 18311), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c6cp03542f - link to the publication
  9. The effect of nitrido, azide, and nitrosyl ligands on magnetization densities and magnetic properties of iridium PNP pincer-type complexes
    Authors:
    Daniel Stuart, P. Tecmer, Paul W. Ayers, K. Boguslawski
    Academic press:
    RSC Adv. (rok: 2015, tom: 5, strony: 84311 - 84320), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/C5RA17507K - link to the publication
  10. Accurate non-covalent interaction energies via an efficient MP2 scaling procedure
    Authors:
    E. Fabiano, F. Della Sala, I. Grabowski,
    Academic press:
    Chem. Phys. Lett. (rok: 2015, tom: 635, strony: 262 - 267), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2015.06.082 - link to the publication
  11. Jellium-with-gap model applied to semilocal kinetic functionals
    Authors:
    Lucian A. Constantin, Eduardo Fabiano,Szymon Śmiga, Fabio Della Sala
    Academic press:
    PHYSICAL REVIEW B (rok: 2017, tom: 95, strony: 115153), Wydawca: APS
    Status:
    Published
    DOI:
    10.1103/PhysRevB.95.115153 - link to the publication
  12. Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method.
    Authors:
    I. Grabowski, E. Fabiano, S. Śmiga, A. Buksztel, A. M. Teale, F. Della Sala,
    Academic press:
    J. Chem. Phys. (rok: 2014, tom: 141, strony: 024113-1 - 024113-12), Wydawca: AIP
    Status:
    Published
    DOI:
    10.1063/1.4887097 - link to the publication
  13. Dissecting the bond-formation process of d10-metal–ethene complexes with multireference approaches
    Authors:
    Yilin Zhao, Pawel Tecmer, K. Boguslawski, Corinne Duperrouzel, Gergely Barcza, Örs Legeza, Paul W. Ayers
    Academic press:
    Theor. Chem. Acc (rok: 2015, tom: 134, strony: 120), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00214-015-1726-3 - link to the publication
  14. Analysis of two-orbital correlations in wave functions restricted to electron-pair states
    Authors:
    K. Bogusławska, P. Tecmer, Ors Legeza,
    Academic press:
    Phys. Rev. B. (rok: 2016, tom: 94, strony: 155126), Wydawca: APS
    Status:
    Published
    DOI:
    10.1103/PhysRevB.94.155126 - link to the publication
  15. Jellium-with-gap model applied to semilocal kinetic functionals
    Authors:
    Lucian A. Constantin, Eduardo Fabiano,Szymon Śmiga, Fabio Della Sala
    Academic press:
    PHYSICAL REVIEW B (rok: 2017, tom: 95, strony: 115153), Wydawca: APS
    Status:
    Published
    DOI:
    10.1103/PhysRevB.95.115153 - link to the publication
  16. Density based analysis of Spin-Resolved MP2 method
    Authors:
    M. Witkowski, S. Śmiga, I. Grabowski
    Academic press:
    Adv. Quantum Chem. *76* (2017); 1 - 15 (rok: 2017, tom: 76, strony: 45672), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/bs.aiq.2017.05.004 - link to the publication
  17. A posteriori corrections to the configuration interaction method : a single-reference and multi-reference study
    Authors:
    Murat Erturk, L. Meissner
    Academic press:
    Mol. Phys (rok: 2015, tom: 113, strony: 3014-3022), Wydawca: Taylor Francis
    Status:
    Published
    DOI:
    10.1080/00268976.2015.1066040 - link to the publication
  18. The correlation effects in density functional theory along the dissociation path
    Authors:
    A. Buksztel, S. Śmiga, I. Grabowski,
    Academic press:
    Adv. Quantum Chem. (rok: 2016, tom: 73, strony: 263-283), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/bs.aiq.2015.07.002 - link to the publication
  19. Linearized Coupled Cluster Correction on the Antisymmetric Product of 1-Reference Orbital Geminals
    Authors:
    K. Boguslawski, Paul W. Ayers
    Academic press:
    J. Chem. Theory Comput. (rok: 2015, tom: 11, strony: 5252 - 5261), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.5b00776 - link to the publication
  20. Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method
    Authors:
    S. Śmiga, O. Franck, B. Mussard, A. Buksztel, I. Grabowski, E. Luppi, J. Toulouse
    Academic press:
    J. Chem. Phys (rok: 2016, tom: 145, strony: 144102-1 - 144102-12), Wydawca: AIP
    Status:
    Published
    DOI:
    10.1063/1.4964319 - link to the publication
  21. The correlation effects in density functional theory along the dissociation path
    Authors:
    A. Buksztel, S. Śmiga, I. Grabowski,
    Academic press:
    Adv. Quantum Chem. (rok: 2016, tom: 73, strony: 263-283), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/bs.aiq.2015.07.002 - link to the publication
  22. Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals
    Authors:
    Szymon Śmiga, Eduardo Fabiano, Lucian A. Constantin, and Fabio Della Sala
    Academic press:
    J. Chem. Phys. (rok: 2017, tom: 146, strony: 64105), Wydawca: AIP
    Status:
    Published
    DOI:
    10.1063/1.4975092 - link to the publication
  23. Size-Extensivity Corrections in Single- and Multireference Configuration Interaction Calculations
    Authors:
    Murat Erturk, L. Meissner
    Academic press:
    Adv. Quantum Chem. (rok: 2016, tom: 73, strony: 145), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/bs.aiq.2015.07.001 - link to the publication
  24. The effect of nitrido, azide, and nitrosyl ligands on magnetization densities and magnetic properties of iridium PNP pincer-type complexes
    Authors:
    Daniel Stuart, P. Tecmer, Paul W. Ayers, K. Boguslawski
    Academic press:
    RSC Adv. (rok: 2015, tom: 5, strony: 84311 - 84320), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/C5RA17507K - link to the publication
  1. Relativistic Methods in Computational Quantum Chemistry
    Authors:
    P. Tecmer, K. Bogusławska, dr Dariusz Kędziera,
    Book:
    Handbook of Computational Chemistry (rok: 2016, tom: 2, strony: 15707), Wydawca: Springer Netherlands
    Status:
    Published
  2. Relativistic Methods in Computational Quantum Chemistry
    Authors:
    P. Tecmer, K. Bogusławska, dr Dariusz Kędziera,
    Book:
    Handbook of Computational Chemistry (rok: 2016, tom: 2, strony: 15707), Wydawca: Springer Netherlands
    Status:
    Published

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